2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide

C15H23N7O3 — CID 73329026

IUPAC2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
SMILESC=CCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H23N7O3/c1-3-4-22-11-12(19(2)15(25)18-13(11)24)17-14(22)21-7-5-20(6-8-21)9-10(16)23/h3,11-12H,1,4-9H2,2H3,(H2,16,23)(H,18,24,25)
InChIKeyHZXXXQIYICBGDV-UHFFFAOYSA-N
MW349.40 g/mol
LogP-2.18
Rot. Bonds4

About 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide

2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide (PubChem CID 73329026) has the molecular formula C15H23N7O3 and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
PubChem CID73329026
Molecular FormulaC15H23N7O3
Molecular Weight349.40 g/mol
Exact Mass349.19
IUPAC Name2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
SMILESC=CCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H23N7O3/c1-3-4-22-11-12(19(2)15(25)18-13(11)24)17-14(22)21-7-5-20(6-8-21)9-10(16)23/h3,11-12H,1,4-9H2,2H3,(H2,16,23)(H,18,24,25)
InChIKeyHZXXXQIYICBGDV-UHFFFAOYSA-N
XLogP-2.18
TPSA114.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
8-(3-aminopiperidin-1-yl)-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
CID 174466922
8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile
CID 174467026
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
1,3-Dimethyl-8-piperazinyl-1,3,4,5-tetrahydropurine-2,6-dione
CID 16637311
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
3-Methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73257368
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
Methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73281500
2-[4-(7-Butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282327
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide (CID 73329026) is 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide is C=CCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide?
The InChIKey is HZXXXQIYICBGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O3/c1-3-4-22-11-12(19(2)15(25)18-13(11)24)17-14(22)21-7-5-20(6-8-21)9-10(16)23/h3,11-12H,1,4-9H2,2H3,(H2,16,23)(H,18,24,25).
What are the key properties of 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide?
2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide has a molecular weight of 349.40 g/mol, XLogP of -2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 73329026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).